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BDBM621150

E3L031119
Internal ID: BDB031119
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031119/BDB031119.sdf
Basic Properties
Compound ID
E3L031119
Internal ID
BDB031119
Molecular formula
C21H24F3N5O2
Molecular weight
435.450000
Exact mass
435.188210
XLogP
2.5061
TPSA
94.7100
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
SLXRUGRDAKLMGS-BBRMVZONSA-N
SMILES
CC(C)(O)c1cn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2cc1CO
Aliases
BDBM621150 (preferred) 2-(3-(3,5-difluoro-6-(((3S,4S)-4-fluoropiperidin-3-yl)amino)pyridin-2-yl)-7-methoxyimidazo[1,2-a]pyridin-6-yl)propan-2-ol (source_name) BDBM621150 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM621150 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621150 Open - 10.7270/Q2QF8Z1P
PubChem CID169074505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2cc1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031119/BDB031119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031119/BDB031119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031119/BDB031119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031119/BDB031119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031119/BDB031119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621150 IC50 2 nM Very high DOI: 10.7270/Q2QF8Z1P 1